Re: [Wien] Convergence Problem

I cannot see the images, but from :ene and :dis it seems that you are pretty well converged for a metal. It is not uncommon that one cannot converge a metal to arbitrary values. Check the band ranges around EF (:BAND) to see if you get "nearly" an insulator or a clear metal and plot the band

Re: [Wien] Convergence Problem

Dear Prof. Dr. Blaha and Prof. Dr. Marks, Thank you for your valuable solutions, I'm using WIEN2k 21 version, In 200 iterations, Grep :GAP case.scf, it is all 0 value. in inm_tau file; 0.40mixing FACTOR for BROYD/PRATT scheme grep :DIS values are oscillating as you can see below it's

Re: [Wien] Convergence Problem

In addition to what Peter said: * Please read carefully http://www.numis.northwestern.edu/Presentations/DFT_Mixing_For_Dummies.pdf * Why are you trying to converge ee to 0.1? This may be too small to be useful. * The most common reason for convergence problems is a bad problem, for

Re: [Wien] Convergence Problem

Please check the relevant quantity. For a mbj calculation this is usually the gap. grep :GAP case.scf Is it converged and stable ? Also monitor   :DIS how it changes (smooth or with jumps or with long-term slow oszillations?), which may give further hints. mBJ calculations sometimes

[Wien] Convergence Problem

Dear Prof. Dr. Blaha and WIEN2k users, I've been using Wien2k since 4 months. I am a physics master's student, calculating the magnetic and thermoelectric properties of quaternary Heusler compounds. I have a question, Energy and charge converged with PBEsol but not with PBEsol-mbj potential .

Re: [Wien] Convergence problem with cLDA method

Thank you very much Le ven. 23 nov. 2018 à 00:24, Laurence Marks a écrit : > Yes, for cLDA > > _ > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu > > On Thu, Nov 22,

Re: [Wien] Convergence problem with cLDA method

Yes, for cLDA _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Thu, Nov 22, 2018, 5:18 PM karima Physique wrote: > Dear Prof. Laurence Marks > > do you mean that I

Re: [Wien] Convergence problem with cLDA method

Dear Prof. Laurence Marks do you mean that I have to be content with -ec 0.001 as a convergence criterion? Le jeu. 22 nov. 2018 à 23:58, Laurence Marks a écrit : > Frankly, I think you have no problem! > > The constrained approach will give you a spectroscopic Hubbard U within > perhaps 0.25

Re: [Wien] Convergence problem with cLDA method

Frankly, I think you have no problem! The constrained approach will give you a spectroscopic Hubbard U within perhaps 0.25 eV. This is good enough. I doubt that higher convergence means anything real _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think

Re: [Wien] Convergence problem with cLDA method

Dear Dr. Gavin Abo; I use WIEN2k_18.2 and I have already tried this method on a material based on Iron and it works very well but for another material based on Mn, the calculation did not converge. do I have to change semaring, or K-point (200 points have been chosen), mixing factor, Rkmax (8.5

Re: [Wien] Convergence problem with cLDA method

What WIEN2k version are you using? I expect it to run well in WIEN2k 18.2 but I haven't tried that calculation with it yet. Does the old NiO.sh script work, which was given in the post: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html There is also:

[Wien] Convergence problem with cLDA method

Dear Wien2k user; Using cLDA method , I modified case.in2 according to the example in http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf by replacing TETRA 0.000 by GAUSS 0.006 but after more than 500 cycle, calculation does not converge (the convergence does not exceed 0.001)

Re: [Wien] Convergence problem in the calculation of atoms

First, don't shift the origin, use (0,0,0) for a single atom. (It won't change things much.) Second, I suggest TEMPS, it will tend to converge faster. (Use 0, i.e. STP for the temperature). Third, you may have to adjust the default linearization energies as these are often not good for single

[Wien] Convergence problem in the calculation of atoms

Dear Wien2k users, I want to calculate the energy of atoms using Wien2k_17.1. We place an atom e.g. C in the box size of 25 Bohr and follow all the default convergence criteria for the calculation. We are trying to calculate both spin-polarized and unpolarized cases taking only one kpoint (1 1 1).

Re: [Wien] convergence problem

Dear Prof. Marks, Thanks for nice suggestions. I made a new structure file and will follow your advice. I was looking for -fc with DFT+U and here: https://www.numis.northwestern.edu/Research/Articles/2008/LDA+U_Forces.pdf I found that we can apply forces with DFT+U. Let you update for any

Re: [Wien] convergence problem

Dear Bhamu, In most cases like this, the problem is that the physical model is wrong. I am not 100% certain, but I very strongly suspect that the issues are related to the valence states of the Pr, Zr and Mn with the Pr being the worst. With the setup you used I am almost certain that the 4f of

[Wien] convergence problem

Dear Prof. Peter and Marks, I am running the attached structure (Zr doped PrMnO3) with default parameters "--red 3 -vxc 19 -ecut -6.403 shifted mesh of 200 k-points with -sp" SCF completer 131 cycles (too much) and in 132 it stopped with error: ** LAPW1 crashed! 1.198u 21.458s 2:11:35.14 0.2%

Re: [Wien] Convergence problem in mbj potential calculation

Dear Pieper & Laurence, Thank you for your valuable suggestions. I would try to follow your advises and come up with a feasible solution. Thanks once again. with kind regards, On Thu, Jun 15, 2017 at 4:33 PM, Laurence Marks wrote: > To add

Re: [Wien] Convergence problem in mbj potential calculation

To add one small thing; you can remove all the Li and it will still "match" the XRD. If it is powder data, you can probably remove all the O and it will still "match". --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert

Re: [Wien] Convergence problem in mbj potential calculation

krabarti [shamik...@gmail.com] Gesendet: Mittwoch, 14. Juni 2017 15:39 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Convergence problem in mbj potential calculation Dear Gerhard & Laurence, Thank you very much for your reply & suggestions. The structure was initially of Li2NiTiO4. The

Re: [Wien] Convergence problem in mbj potential calculation

us.theochem.tuwien.ac.at] im Auftrag von shamik > chakrabarti [shamik...@gmail.com] > Gesendet: Mittwoch, 14. Juni 2017 15:39 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] Convergence problem in mbj potential calculation > > Dear Gerhard & Laurence, > >

Re: [Wien] Convergence problem in mbj potential calculation

lids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik chakrabarti [shamik...@gmail.com] Gesendet: Mittwoch, 14. Juni 2017 15:39 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Convergence problem in mbj potential c

Re: [Wien] Convergence problem in mbj potential calculation

Dear Gerhard & Laurence, Thank you very much for your reply & suggestions. The structure was initially of Li2NiTiO4. The space group is Fm-3m. We have created a 1x1x1 supercell (with target lattice primitive) and then distributed Li, Ni & Ti with 2:1:1 ration

Re: [Wien] Convergence problem in mbj potential calculation

I have said this before, but it is worth repeating: the most common reason a calculation does not converge is because the structure/model is unphysical/unchemical. Your Ti-O bonds are too long, the structure is "obviously" wrong. Scientific rigor is not optional. What is the R-factor? Are the

Re: [Wien] Convergence problem in mbj potential calculation

[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik chakrabarti [shamik...@gmail.com] Gesendet: Mittwoch, 14. Juni 2017 10:23 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Convergence problem in mbj potential calculation Dear Laurence, Thank you for your reply. I have al

Re: [Wien] Convergence problem in mbj potential calculation

ide to the Galaxy: >>> "I think the problem, to be quite honest with you, >>> is that you have never actually known what the question is." >>> >>> ============ >>> Dr. Gerhard H. Fecher >>> Institut of Inorganic and A

Re: [Wien] Convergence problem in mbj potential calculation

on is." >> >> >> Dr. Gerhard H. Fecher >> Institut of Inorganic and Analytical Chemistry >> Johannes Gutenberg - University >> 55099 Mainz >> and >> Max Planck Institute for Chemical Physics of Solids >> 01187 Dresde

Re: [Wien] Convergence problem in mbj potential calculation

Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik > chakrabarti [shamik...@gmail.c

Re: [Wien] Convergence problem in mbj potential calculation

mik > chakrabarti [shamik...@gmail.com] > Gesendet: Dienstag, 13. Juni 2017 09:53 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] Convergence problem in mbj potential calculation > > Dear Gerhard, > > I have reached the convergence up to; cc=1.91 &am

Re: [Wien] Convergence problem in mbj potential calculation

ag, 13. Juni 2017 09:53 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Convergence problem in mbj potential calculation Dear Gerhard, I have reached the convergence up to; cc=1.91 & ec=0.23 gap is coming for the last ten cycles as; :GAP : -9. Ry = -.eV ( m

Re: [Wien] Convergence problem in mbj potential calculation

z > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik > chakrabarti [shamik...@gmail.com] > Gesendet: Dienstag, 13. Juni 2017 08:14 > An: A Mailing list for

Re: [Wien] Convergence problem in mbj potential calculation

of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik chakrabarti [shamik...@gmail.com] Gesendet: Dienstag, 13. Juni 2017 08:14 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Convergence problem in mbj

Re: [Wien] Convergence problem in mbj potential calculation

__ > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik > chakrabarti [shamik...@gmail.com] > Gesendet: Dienstag, 13. Juni 2017 07:54 > An: A Mailing list for WIEN2k users > Betreff: [Wien] Convergence problem in mbj pote

Re: [Wien] Convergence problem in mbj potential calculation

__ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik chakrabarti [shamik...@gmail.com] Gesendet: Dienstag, 13. Juni 2017 07:54 An: A Mailing list for WIEN2k users Betreff: [Wien] Convergence problem in mbj potential calculation Dear wien2k users,

[Wien] Convergence problem in mbj potential calculation

Dear wien2k users, I am trying to simulate DOS of a semiconducting material using mbj potential. It has run for 230 cycles now. Also, from cycle 210 to 230 the charge & energy convergence remain stuck at a single value. what should I do now?...should I change the mixing

Re: [Wien] convergence problem

See http://www.globalsino.com/EM/page3013.html -- they are equivalent, except Wien prefers ones to simplify the symmetry. On May 26, 2017 17:04, "fatima DFT" wrote: > Thank you Sir, > Your answer helped me to identify the source of error. The structure file > is not good.

Re: [Wien] convergence problem

Thank you Sir, Your answer helped me to identify the source of error. The structure file is not good. Now I have new structure file and the optimization is going on as expected. The new structure is taken from this paper: Alonso et al. Table 2

Re: [Wien] convergence problem

Most structures (almost all) have higher symmetry. You probably used a not so good location for the structure. Pr is a rare-earth with a normal valence of +3, for which you need +U or -eece otherwise the unoccupied 4f will turn it metallic. Not sure if you need it for +U to get an insulator; for

Re: [Wien] convergence problem

It appears that your calculation is not even close to converged in the initial cycles, :DIS should be 1-5E-4. I am also fairly certain that your structure is quite wrong, and should be higher symmetry. Have you gone carefully through the examples, for instance converging TiO2, TiC as well as more

[Wien] convergence problem

Dear Sir, I am trying to run SCF with (min -j "runsp_lapw -ec 0.0001 -cc 0.001 -fc 5 -p -i 100" but I am not able to achieve the convergence. The structure attached in below link is 25%Zr substituted PrMnO3 at Mn site. The structure file is here: PrMnZrO3.struct

Re: [Wien] Convergence problem within the method GGA+U

Thanks again Dr Fecher for your answers - it can never stop precisely at the number you give That's what happened in my case but according to the statement of Prof Blaha we can't refer to the web screen printing and we have to check the case.daytime during every cycle Best regards -- Mr:

Re: [Wien] Convergence problem within the method GGA+U

Thank you Prof Blaha for your answer 1- "From the file on the web, you cannot determine the final convergence" I haven't been knowing that before and thanks before for this information and I realize that's the source of confusion. 2- "The numbers you quote are for the last but one iteration,

Re: [Wien] Convergence problem within the method GGA+U

8 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Convergence problem within the method GGA+U Hello again When you choose a convergence criterion for energy equal to 0.1 , do you think it's normal that the scf cycle stops arbitrarily ; onetime stops when dE= 0.59 and another time sto

Re: [Wien] Convergence problem within the method GGA+U

al Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Fecher, Gerhard [fec...@uni-mainz.de] Gesendet: Donnerstag, 22. Dezember 2016 20:36 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Convergence prob

Re: [Wien] Convergence problem within the method GGA+U

Hello again When you choose a convergence criterion for energy equal to 0.1 , do you think it's normal that the scf cycle stops arbitrarily ; onetime stops when dE= 0.59 and another time stops when dE= 0.23 and so on. I didn't see such a situation in the previous versions Best

Re: [Wien] Convergence problem within the method GGA+U

] Gesendet: Donnerstag, 22. Dezember 2016 19:01 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Convergence problem within the method GGA+U Hello again I have deleted the following option of charge extrapolation because with it the convergence was worst clmextrapol_lapw if (-e NiS-afmI-optV_

Re: [Wien] Convergence problem within the method GGA+U

Donnerstag, 22. Dezember 2016 16:56 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] Convergence problem within the method GGA+U Dear wien2k users To determine to magnetic ground state among three states , I have made three calculations for each state . The problem encontred is to get the c

Re: [Wien] Convergence problem within the method GGA+U

Hello again I have deleted the following option of charge extrapolation because with it the convergence was worst clmextrapol_lapw if (-e NiS-afmI-optV_U0-ec1.clmup && ! -z NiS-afmI-optV_U0-ec1.clmup) then clmextrapol_lapw -up clmextrapol_lapw -dn endif Best regards --

[Wien] Convergence problem within the method GGA+U

Dear wien2k users To determine to magnetic ground state among three states , I have made three calculations for each state . The problem encontred is to get the convergence for all the case even with the increade of k points number and the energy convergence criteria. I have joined the SCF

Re: [Wien] Convergence problem

...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Donnerstag, 1. Januar 2015 21:36 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Convergence problem From the total energies it's difficult to say. It's better to compare the cohesive energies. My cohesive energies for Fe and Ni with the WC

Re: [Wien] Convergence problem

Dear Tran and F. Gerhard Many thanks for your help. With me the Cohesive Energies for NI and Fe are 5.53 eV/atom and 5.92eV/atom On Thu, Jan 1, 2015 at 3:36 PM, t...@theochem.tuwien.ac.at wrote: From the total energies it's difficult to say. It's better to compare the cohesive energies. My

Re: [Wien] Convergence problem

From the total energies it's difficult to say. It's better to compare the cohesive energies. My cohesive energies for Fe and Ni with the WC functional are 5.54 and 5.38 eV/atom, respectively, with an error bar of 0.05 eV/atom maximum. In this paper you can find PBE cohesive energies calculated

Re: [Wien] Convergence problem

Dear Tran Thank you for your further help. I am also attaching here with the structure file. Please let know the E0 values you calculated for Ni and Fe. With me these values are -3040.43215615 and -2544.39535597 (in Ry) respectively. On Tue, Dec 30, 2014 at 4:52 AM, t...@theochem.tuwien.ac.at

Re: [Wien] Convergence problem

Hi, The struct file that I used is attached. For my purpose, the size of the unit cell was large enough to avoid spurious interactions between neighbouring cells. Note that a, b and c are different in order to avoid to high symmetry. F. Tran On Mon, 29 Dec 2014, Muhammad Sajjad wrote: Dear

Re: [Wien] Convergence problem

The calculation for an isolated atom with a code which uses periodic boundary conditions (like WIEN2k) is not trivial. This is what I have done recently for most atoms of the periodic table (excluding f-systems), and for some of the transition-metal atoms this was extremely difficult to achieve

Re: [Wien] Convergence problem

Dear Prof. Marks and F. Tran Thank you so much for your helpful suggestions. I was already doing the spin polarization calculations. I have got the convergence by using mixing factor 0.1, starting calculation with PRATT and then switched to MSR1 after 7 cycles, and the command runsp_lapw -cc

[Wien] Convergence problem

Dear Users I am running SCF calculation for Ni with lattice constant of 30 Bohr and using WC-GGA. The calculation is not converging even upto 100 iterations and more. To solve the problem I have performed following steps switched to TEMPS = 0.005 from TETRA Changed MSR1 to PRATT changed mixing

Re: [Wien] Convergence problem

You almost certainly need to run spin polarized, probably MSR1 (GREED 0.1), TEMPS (room temp). The convergence is complicated for WC ( simple GGAs) due to an electronic phase transition between sp d occupation near the fixed point. ___ Professor Laurence Marks Department

[Wien] Convergence problem

Dear F. Tran and P. Bala I am using charge criteria (runsp_lapw -cc 0.1 -in1new 2 -i 200). The Wien2k 11 version I am using. So please any idea? we are doing calculations of transition metal doped aloys. Thank you *Mr.Qasim Mahmood* *Ph.D Schollar, PU,Lahore,Pakistan*

Re: [Wien] Convergence problem

The convergence should be better with a newer wien2k version. And: maybe -cc 0.1 is too ambitious ? What can you get so far (grep :DIS case.scf) and is your gap stable: grep :GAP case.scf ? Am 06.12.2014 10:20, schrieb Qasim Mahmood: Dear F. Tran and P. Bala I am using charge criteria

Re: [Wien] convergence problem :: runsp_c_lapw

Looking on your case.scf file it is rather clear that NOTHING is correct. I'll illustrate some of my analysis for pedagogical reasons, which is hopefully helpful also for others. One should really try to READ AND UNDERSTAND every single number in this scf file and CHECK THE NUMBERS IF THEY ARE

[Wien] convergence problem :: runsp_c_lapw

Dear Wien2k users, I am doing calculations of a hexaboride films invoking: runsp_c_lapw -so -eece My problem is two fold: (i) SCF calculations successfully converged for thin films (9 atomic units) and bulk systems. I do have a problem to converge a thicker film (11 atomic units) even TEMP

Re: [Wien] convergence problem :: runsp_c_lapw

Why did you change case.inm away from the defaults? a) Set the greed to 0.2 not 0.005. As I have said before, this does not do what you think it does and concepts such as reduce the mixing factor if it does not converge are wrong. Yes, wrong. Very wrong. Completely wrong. Always wrong. To

Re: [Wien] convergence problem :: runsp_c_lapw

Dear Prof. Marks, Just a quick question: if someone reduce the greed to a very low value but go back to the default values in case.inm for the last iterations, is it safe ? All the best, Luis 2014-04-24 9:15 GMT-03:00 Laurence Marks l-ma...@northwestern.edu: Why did you

Re: [Wien] convergence problem :: runsp_c_lapw

It is safe, although it may not be efficient to do this. I would recommend changing it to 0.2 and doing echo 0.05 .msec to give the algorithm a slight push if it has stagnated. N.B., in the case sent pure PRATT mixing was being used for some reason, so this won't matter. On Thu, Apr 24, 2014 at

Re: [Wien] convergence problem :: runsp_c_lapw

The reason for your problems has nothing to do with mixing. Your :DIS s already quite small, but how can :FER change from one iteration to the next by 1 Ry ??? Most likely there must be other reasons like some ghostbands appear, the fermi-energy deterination did not work out correctly,

[Wien] Convergence problem

Dear users I am running optimization calculation fro a ternary alloy at 25% doping concentration. The lattice constant is 4.87. for -5, 0, 5 values , convergence is not taking place for these values (-5, 0, 5). I have increased and decreased the mixing factor from 0.20 in case.in0 file, also i

Re: [Wien] Convergence problem

In case your host is an insulator, alloying may turn it into a metal (depending in details). Then the convergence on a coarse k-mesh will be bad. As a work around, you can try to add temperature smearing (TEMP option in case.in2) with the value of 0.003 Ry. The obtained total energy should be

Re: [Wien] Convergence problem

I am not certain I fully agree with the idea of using 0.003 in case.in2 and TEMP. I normally use TEMPS and 0.018 (which is room temperature), TEMPS is much more rigorous than TEMP. That said, without information about why/how it is not converging it is not possible to say much beyond changing the

Re: [Wien] Convergence problem

Dear Oleg and Laurence thank you so much for suggestions. I used larger k-mesh and it is working now quite well.yes there were typo mistakes while writing the file names. True Regards M. Sajjad On Tue, Jan 14, 2014 at 12:54 AM, Laurence Marks l-ma...@northwestern.eduwrote: I am not certain I

[Wien] convergence problem

The bad convergence is because you have something wrong. The energy values all have a WARNING written which you cannot ignore. Do a grep :WARN *.scf, read what you get, think about it then change what is wrong. --- Professor Laurence Marks Department of Materials Science

[Wien] convergence problem

Hi, Laurence Thank you very much for your reply. I found this in my case.scf file: :WARN : WARNING: RKmax reduced due to NMATMAX It seems NMATMAX is a parameter defined during installation of wien2k, so is that the warnings have nothing to do with my calculation settings? Or should I

[Wien] convergence problem

No, you need to investigate further. Look in the relevant output files (e.g. case.scf1 , case.output** where case is whatever you are using) and understand what is going on. You are trying to run a calculation with an RKmax larger than your system can handle, probably because you have a